1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 764396
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H23N5/c19-14-7-10-23(11-8-14)18-15-6-9-20-12-16(15)21-17(22-18)13-4-2-1-3-5-13/h1-5,14,20H,6-12,19H2
• InChIKey: YBBXJYWTGVJJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5676353
• LogD (pH = 7.4): -1.148924
• Log P: 2.176171
• 摩尔折射率: 104.2927 cm^3
• 极化性: 36.218914 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.0
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2